2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C36H25F2N7O — CID 44529277

IUPAC2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(Cc4ccncc4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C36H25F2N7O/c37-28-7-4-8-29(38)32(28)35(46)41-27-6-3-5-25(22-27)34-33(31-9-1-2-20-45(31)44-34)30-16-19-40-36(43-30)42-26-12-10-23(11-13-26)21-24-14-17-39-18-15-24/h1-20,22H,21H2,(H,41,46)(H,40,42,43)
InChIKeyHRJFEZBWGUGWTP-UHFFFAOYSA-N
MW609.64 g/mol
LogP7.72
Rot. Bonds8

About 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44529277) has the molecular formula C36H25F2N7O and a molecular weight of 609.64 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
PubChem CID44529277
Molecular FormulaC36H25F2N7O
Molecular Weight609.64 g/mol
Exact Mass609.21
IUPAC Name2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(Cc4ccncc4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C36H25F2N7O/c37-28-7-4-8-29(38)32(28)35(46)41-27-6-3-5-25(22-27)34-33(31-9-1-2-20-45(31)44-34)30-16-19-40-36(43-30)42-26-12-10-23(11-13-26)21-24-14-17-39-18-15-24/h1-20,22H,21H2,(H,41,46)(H,40,42,43)
InChIKeyHRJFEZBWGUGWTP-UHFFFAOYSA-N
XLogP7.72
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44529277) is 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(Cc4ccncc4)cc3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is HRJFEZBWGUGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F2N7O/c37-28-7-4-8-29(38)32(28)35(46)41-27-6-3-5-25(22-27)34-33(31-9-1-2-20-45(31)44-34)30-16-19-40-36(43-30)42-26-12-10-23(11-13-26)21-24-14-17-39-18-15-24/h1-20,22H,21H2,(H,41,46)(H,40,42,43).
What are the key properties of 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?
2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 609.64 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).